N-((2S,3S,4S)-1-acetyl-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

ID: ALA5209477

Chembl Id: CHEMBL5209477

PubChem CID: 70789587

Max Phase: Preclinical

Molecular Formula: C21H24N2O3

Molecular Weight: 352.43

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[C@@H](NC(C)=O)[C@H](C)[C@@H](c1ccccc1)N2C(C)=O

Standard InChI:  InChI=1S/C21H24N2O3/c1-13-20(22-14(2)24)18-12-17(26-4)10-11-19(18)23(15(3)25)21(13)16-8-6-5-7-9-16/h5-13,20-21H,1-4H3,(H,22,24)/t13-,20-,21-/m0/s1

Standard InChI Key:  FDATVWQNKUJWIS-ZEWGMFERSA-N

Alternative Forms

1. Parent:

   

   ALA5209477

   N-[(2S,3S,4S)-1-acetyl-6-methoxy-3-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.43

Molecular Weight (Monoisotopic): 352.1787

AlogP: 3.62

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -0.20

References

1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P..  (2022)  Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype.,  71  [PMID:35671848] [10.1016/j.bmcl.2022.128841]

Source

Source(1):

• Scientific Literature